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Journal of Chemical Physics / Volume 120 / Issue 24 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 120, 11392 (2004); doi:10.1063/1.1752877 (9 pages)

Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: A divide-and-conquer approach

Bing Wang, Edward N. Brothers, Arjan van der Vaart, and Kenneth M. Merz

Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802

(Received 13 February 2004; accepted 30 March 2004)

A new approach to calculate nuclear magnetic resonance chemical shifts has been implemented at the semiempirical modified neglect of diatomic overlap level using gauge-including atomic orbitals. The perturbed density matrix with respect to the magnetic field is obtained by the diagonalization of the complex Fock matrix using the divide and conquer (DC) method, instead of by solving the computationally expensive coupled perturbed Hartree–Fock equations. Adopting the Patchkovskii and Thiel parameters [S. Patchkovskii and W. Thiel J. Comput. Chem. 20, 1220 (1999)], we were able to reproduce their results for small organic molecules. The errors introduced by DC method are negligible, as shown by the calculations on a series of polyalaine structures. Test calculations on proteins have demonstrated that our approach makes it possible to calculate chemical shifts routinely on systems with hundreds of atoms with good accuracy. © 2004 American Institute of Physics.

© 2004 American Institute of Physics

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KEYWORDS and PACS

Keywords

chemical shift, biological NMR, MNDO calculations, polymers, proteins, molecular biophysics, divide and conquer methods

PACS

  • 33.25.+k

    Nuclear resonance and relaxation

  • 82.56.Pp

    NMR of biomolecules

  • 31.15.bu

    Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.)

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.1752877

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

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